Showing metabocard for CL(18:0/18:0/18:0/18:1(11Z)) (MMDBc0043281)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 12:06:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:24:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0043281 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(18:0/18:0/18:0/18:1(11Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(18:0/18:0/18:0/18:1(11Z)) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(18:0/18:0/18:0/18:1(11Z)) contains one octadecanoyl chain at the C1 position, one octadecanoyl chain at the C2 position, one octadecanoyl chain at the C3 position, and one 11Z-octadecenoyl chain at the C4 position. While the theoretical charge of cardiolipins is -2, under normal physiological conditions (pH near 7), the molecule may carry only one negative charge. In prokaryotes such as E. coli, the enzyme known as diphosphatidylglycerol synthase catalyses the transfer of the phosphatidyl moiety of one phosphatidylglycerol to the free 3'-hydroxyl group of another, with the elimination of one molecule of glycerol. In E. coli, which acylates its glycerophospholipids with acyl chains ranging in length from 12 to 19 carbons and possibly containing an unsaturation, or a cyclopropane group more than 100 possible CL molecular species are theoretically possible. E. coli membranes consist of ~5% cardiolipin (CL), 20-25% phosphatidylglycerol (PG), and 70-80% phosphatidylethanolamine (PE) as well as smaller amounts of phosphatidylserine (PS). CL is distributed between the two leaflets of the bilayers and is located preferentially at the poles and septa in E. coli and other rod-shaped bacteria. It is known that the polar positioning of the proline transporter ProP and the mechanosensitive ion channel MscS in E. coli is dependent on CL. It is believed that cell shape may influence the localization of CL and the localization of certain membrane proteins. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00005634c2acf330>
CL(18:0/18:0/18:0/18:1(11Z))
Mrv1652303302020162D
103102 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for #<Metabolite:0x00005634c2acf330>HMDB0056962
RDKit 3D
CL(18:0/18:0/18:0/18:1(11Z))
256255 0 0 0 0 0 0 0 0999 V2000
5.0734 6.3921 -2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 5.7715 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9131 5.0765 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2660 5.5387 2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 4.8412 3.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3983 3.3829 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0065 2.6286 4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 1.1572 3.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 0.7987 4.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 -0.6774 4.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7039 -3.2580 3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1000 -5.1579 3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2270 0.5586 -4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7171 3.9203 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 3.1212 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8516 5.2422 3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 4.1583 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4172 1.4742 4.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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93 94 1 0
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1101 1 0
1102 1 0
1103 1 0
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5110 1 0
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6112 1 0
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7114 1 0
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27140 1 0
28141 1 0
28142 1 0
29143 1 0
29144 1 0
30145 1 0
30146 1 0
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35155 1 0
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38162 1 0
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40165 1 0
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42169 1 0
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47174 1 0
49175 1 0
49176 1 0
50177 1 1
51178 1 0
52179 1 0
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56181 1 0
58182 1 0
58183 1 0
59184 1 6
60185 1 0
60186 1 0
64187 1 0
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65189 1 0
65190 1 0
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76211 1 0
76212 1 0
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78215 1 0
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84222 1 0
84223 1 0
85224 1 0
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97249 1 0
98250 1 0
98251 1 0
99252 1 0
99253 1 0
100254 1 0
100255 1 0
100256 1 0
M END
3D SDF for #<Metabolite:0x00005634c2acf330>
CL(18:0/18:0/18:0/18:1(11Z))
Mrv1652303302020162D
103102 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4923 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7782 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0641 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3500 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6359 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9217 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1806 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4665 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7524 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0383 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4653 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7511 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0370 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3229 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6088 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8947 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1806 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
9 8 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 1 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 28 1 0 0 0 0
13 47 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
19 18 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 1 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
22 66 1 0 0 0 0
23 85 1 0 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
47 48 2 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
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60 61 1 0 0 0 0
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63 64 1 0 0 0 0
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70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0043281
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C81H156O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h27,31,75-77,82H,5-26,28-30,32-74H2,1-4H3,(H,87,88)(H,89,90)/b31-27-/t75-,76-,77-/m1/s1
> <INCHI_KEY>
YOYBQDCJVVERAD-OKZHUKRCSA-N
> <FORMULA>
C81H156O17P2
> <MOLECULAR_WEIGHT>
1464.07
> <EXACT_MASS>
1463.081777559
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
256
> <JCHEM_AVERAGE_POLARIZABILITY>
180.415747134319
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
9.00
> <JCHEM_LOGP>
26.907744724666667
> <ALOGPS_LOGS>
-7.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358217231
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996
> <JCHEM_REFRACTIVITY>
408.0263
> <JCHEM_ROTATABLE_BOND_COUNT>
85
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.57e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00005634c2acf330>HMDB0056962
RDKit 3D
CL(18:0/18:0/18:0/18:1(11Z))
256255 0 0 0 0 0 0 0 0999 V2000
5.0734 6.3921 -2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 5.7715 -3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5320 5.9528 -2.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9676 5.3410 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 5.7859 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9131 5.0765 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2660 5.5387 2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 4.8412 3.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3983 3.3829 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0065 2.6286 4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 1.1572 3.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 0.7987 4.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 -0.6774 4.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4346 -1.4489 2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1671 -2.9288 2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7039 -3.2580 3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 -4.7504 3.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -5.1579 3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 -4.2307 3.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -6.4653 3.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4925 -6.9918 3.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2552 -7.6383 5.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 -6.7341 6.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 -7.0342 7.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -8.1977 7.9585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -5.9197 8.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5824 -5.3607 8.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 -4.2384 8.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -2.9622 8.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4437 -1.7573 9.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -1.7034 8.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -0.6157 7.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1656 -0.9665 6.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2059 -0.9798 5.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -1.5385 4.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 -1.5296 3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 -2.1884 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 -2.0061 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -2.6512 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 -2.3609 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 -3.0423 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -2.5093 -2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 -7.7490 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 -7.0338 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 -7.9406 0.4694 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.4221 -9.3597 0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -7.9722 -1.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -7.3011 0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 -6.8955 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7042 -6.2751 -0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6467 -5.1999 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 -5.7979 -2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 -5.1604 -2.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9735 -4.5918 -3.4628 P 0 0 0 0 0 5 0 0 0 0 0 0
-8.2063 -5.4147 -3.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 -4.8945 -4.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3594 -2.9900 -3.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8379 -2.1423 -2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2341 -0.7216 -2.7654 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7672 0.1709 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4001 0.4330 -1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 1.2303 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 1.8049 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 1.4105 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 1.7597 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 0.8013 -3.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 1.2751 -5.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 1.2604 -5.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 1.7943 -6.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 1.6263 -6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 2.2722 -5.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 2.0120 -5.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 0.5155 -5.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 -0.2289 -4.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 0.1494 -3.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 -0.0723 -3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 -1.5228 -3.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4052 -2.4714 -2.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 -3.8689 -3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -4.9458 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8774 -0.0577 -3.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7707 0.5825 -4.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9963 0.5942 -4.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3133 1.3016 -5.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4703 2.7748 -5.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9780 3.6521 -6.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 5.1257 -6.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5344 5.5179 -5.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 5.3056 -5.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4341 5.5660 -3.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 5.3415 -3.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 5.3983 -2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8811 5.0954 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3408 4.8865 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 4.5698 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 4.1380 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 5.0731 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 4.4809 2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 3.2336 2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5132 2.5886 4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 5.6832 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4070 6.9884 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 7.1776 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9754 6.0717 -4.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 4.6567 -3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6988 7.0843 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1890 5.5766 -3.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 5.4843 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 4.2142 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2129 5.4749 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3167 6.8674 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9842 5.4249 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9240 4.0078 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3842 6.6513 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1923 5.3858 3.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 3.2388 3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7598 2.9453 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6163 3.0692 5.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 2.8002 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3375 0.6424 4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2203 0.8068 3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 1.3073 4.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7982 1.3006 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 -0.7806 4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -1.0604 4.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -1.2639 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 -1.0555 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5540 -3.4026 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 -3.2643 3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 -2.9644 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 -2.6944 3.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 -5.2577 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 -5.1228 4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 -6.0377 3.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 -8.2800 5.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0947 -8.3349 5.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5311 -5.1914 8.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3431 2.3953 -4.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 0.0684 -6.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 0.4153 -5.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 -1.3252 -4.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 -0.0840 -4.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 -0.5004 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 1.2254 -3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 0.5586 -4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 0.1894 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1446 -1.6134 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -1.7800 -4.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2987 -2.4446 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -2.2712 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 -4.0565 -4.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9524 -3.9268 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -4.5503 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1226 -5.5243 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 -5.6602 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0724 1.0178 -6.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 0.9783 -6.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5446 3.0149 -5.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 3.1020 -4.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5961 3.4235 -7.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9310 3.5094 -7.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7391 5.6831 -7.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2783 5.3319 -6.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6777 6.6319 -5.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0615 5.0587 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 4.3234 -5.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 6.0677 -5.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 4.9905 -3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 6.6365 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 4.3812 -4.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 6.1361 -4.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 6.4782 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 4.7503 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 4.1412 -3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 5.8671 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4260 5.8104 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 4.0110 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 5.4425 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3116 3.7754 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 3.9203 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 3.1212 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 6.0773 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 5.2101 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8516 5.2422 3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 4.1583 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 3.4641 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 2.4753 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 2.8856 5.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 2.8005 4.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 1.4742 4.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
21 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
54 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
59 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
3106 1 0
3107 1 0
4108 1 0
4109 1 0
5110 1 0
5111 1 0
6112 1 0
6113 1 0
7114 1 0
8115 1 0
9116 1 0
9117 1 0
10118 1 0
10119 1 0
11120 1 0
11121 1 0
12122 1 0
12123 1 0
13124 1 0
13125 1 0
14126 1 0
14127 1 0
15128 1 0
15129 1 0
16130 1 0
16131 1 0
17132 1 0
17133 1 0
21134 1 1
22135 1 0
22136 1 0
26137 1 0
26138 1 0
27139 1 0
27140 1 0
28141 1 0
28142 1 0
29143 1 0
29144 1 0
30145 1 0
30146 1 0
31147 1 0
31148 1 0
32149 1 0
32150 1 0
33151 1 0
33152 1 0
34153 1 0
34154 1 0
35155 1 0
35156 1 0
36157 1 0
36158 1 0
37159 1 0
37160 1 0
38161 1 0
38162 1 0
39163 1 0
39164 1 0
40165 1 0
40166 1 0
41167 1 0
41168 1 0
42169 1 0
42170 1 0
42171 1 0
43172 1 0
43173 1 0
47174 1 0
49175 1 0
49176 1 0
50177 1 1
51178 1 0
52179 1 0
52180 1 0
56181 1 0
58182 1 0
58183 1 0
59184 1 6
60185 1 0
60186 1 0
64187 1 0
64188 1 0
65189 1 0
65190 1 0
66191 1 0
66192 1 0
67193 1 0
67194 1 0
68195 1 0
68196 1 0
69197 1 0
69198 1 0
70199 1 0
70200 1 0
71201 1 0
71202 1 0
72203 1 0
72204 1 0
73205 1 0
73206 1 0
74207 1 0
74208 1 0
75209 1 0
75210 1 0
76211 1 0
76212 1 0
77213 1 0
77214 1 0
78215 1 0
78216 1 0
79217 1 0
79218 1 0
80219 1 0
80220 1 0
80221 1 0
84222 1 0
84223 1 0
85224 1 0
85225 1 0
86226 1 0
86227 1 0
87228 1 0
87229 1 0
88230 1 0
88231 1 0
89232 1 0
89233 1 0
90234 1 0
90235 1 0
91236 1 0
91237 1 0
92238 1 0
92239 1 0
93240 1 0
93241 1 0
94242 1 0
94243 1 0
95244 1 0
95245 1 0
96246 1 0
96247 1 0
97248 1 0
97249 1 0
98250 1 0
98251 1 0
99252 1 0
99253 1 0
100254 1 0
100255 1 0
100256 1 0
M END
PDB for #<Metabolite:0x00005634c2acf330>HEADER PROTEIN 30-MAR-20 NONE TITLE NULL COMPND MOLECULE: CL(18:0/18:0/18:0/18:1(11Z)) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-MAR-20 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.176 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.205 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.383 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.050 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.717 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.718 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.385 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 27.052 -9.075 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 25.719 -9.846 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 24.386 -9.075 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 23.053 -9.846 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 21.720 -9.075 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.387 -9.846 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 45.133 -13.579 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 41.133 -11.367 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 26.470 -12.139 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 25.137 -11.367 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 23.804 -12.139 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 22.471 -11.367 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 17.179 -18.343 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 27.002 -20.688 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 25.669 -19.917 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 24.336 -20.688 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 23.003 -19.917 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 21.670 -20.688 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 20.337 -19.917 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 19.004 -20.688 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 47 CONECT 14 9 CONECT 15 16 17 5 11 CONECT 16 15 CONECT 17 15 CONECT 18 19 21 CONECT 19 18 23 24 20 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 66 CONECT 23 19 85 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 CONECT 47 13 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 CONECT 66 22 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 CONECT 85 23 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 MASTER 0 0 0 0 0 0 0 0 103 0 204 0 END 3D PDB for #<Metabolite:0x00005634c2acf330>COMPND HMDB0056962 HETATM 1 C1 UNL 1 5.073 6.392 -2.342 1.00 0.00 C HETATM 2 C2 UNL 1 6.122 5.771 -3.212 1.00 0.00 C HETATM 3 C3 UNL 1 7.532 5.953 -2.804 1.00 0.00 C HETATM 4 C4 UNL 1 7.968 5.341 -1.528 1.00 0.00 C HETATM 5 C5 UNL 1 7.280 5.786 -0.289 1.00 0.00 C HETATM 6 C6 UNL 1 7.913 5.077 0.937 1.00 0.00 C HETATM 7 C7 UNL 1 7.266 5.539 2.175 1.00 0.00 C HETATM 8 C8 UNL 1 6.607 4.841 3.052 1.00 0.00 C HETATM 9 C9 UNL 1 6.398 3.383 2.921 1.00 0.00 C HETATM 10 C10 UNL 1 7.007 2.629 4.055 1.00 0.00 C HETATM 11 C11 UNL 1 6.733 1.157 3.951 1.00 0.00 C HETATM 12 C12 UNL 1 5.279 0.799 4.009 1.00 0.00 C HETATM 13 C13 UNL 1 4.992 -0.677 4.021 1.00 0.00 C HETATM 14 C14 UNL 1 5.435 -1.449 2.839 1.00 0.00 C HETATM 15 C15 UNL 1 5.167 -2.929 2.965 1.00 0.00 C HETATM 16 C16 UNL 1 3.704 -3.258 3.167 1.00 0.00 C HETATM 17 C17 UNL 1 3.514 -4.750 3.285 1.00 0.00 C HETATM 18 C18 UNL 1 2.100 -5.158 3.516 1.00 0.00 C HETATM 19 O1 UNL 1 1.242 -4.231 3.612 1.00 0.00 O HETATM 20 O2 UNL 1 1.731 -6.465 3.624 1.00 0.00 O HETATM 21 C19 UNL 1 0.493 -6.992 3.839 1.00 0.00 C HETATM 22 C20 UNL 1 0.255 -7.638 5.203 1.00 0.00 C HETATM 23 O3 UNL 1 0.135 -6.734 6.248 1.00 0.00 O HETATM 24 C21 UNL 1 -0.088 -7.034 7.556 1.00 0.00 C HETATM 25 O4 UNL 1 -0.163 -8.198 7.958 1.00 0.00 O HETATM 26 C22 UNL 1 -0.286 -5.920 8.608 1.00 0.00 C HETATM 27 C23 UNL 1 -1.582 -5.361 8.161 1.00 0.00 C HETATM 28 C24 UNL 1 -2.267 -4.238 8.798 1.00 0.00 C HETATM 29 C25 UNL 1 -1.519 -2.962 8.898 1.00 0.00 C HETATM 30 C26 UNL 1 -2.444 -1.757 9.321 1.00 0.00 C HETATM 31 C27 UNL 1 -3.399 -1.703 8.172 1.00 0.00 C HETATM 32 C28 UNL 1 -4.393 -0.616 7.994 1.00 0.00 C HETATM 33 C29 UNL 1 -5.166 -0.966 6.652 1.00 0.00 C HETATM 34 C30 UNL 1 -4.206 -0.980 5.541 1.00 0.00 C HETATM 35 C31 UNL 1 -4.724 -1.539 4.194 1.00 0.00 C HETATM 36 C32 UNL 1 -3.568 -1.530 3.255 1.00 0.00 C HETATM 37 C33 UNL 1 -3.718 -2.188 1.913 1.00 0.00 C HETATM 38 C34 UNL 1 -2.388 -2.006 1.224 1.00 0.00 C HETATM 39 C35 UNL 1 -2.109 -2.651 -0.044 1.00 0.00 C HETATM 40 C36 UNL 1 -2.993 -2.361 -1.200 1.00 0.00 C HETATM 41 C37 UNL 1 -2.453 -3.042 -2.459 1.00 0.00 C HETATM 42 C38 UNL 1 -1.024 -2.509 -2.709 1.00 0.00 C HETATM 43 C39 UNL 1 -0.198 -7.749 2.748 1.00 0.00 C HETATM 44 O5 UNL 1 -0.463 -7.034 1.612 1.00 0.00 O HETATM 45 P1 UNL 1 -1.355 -7.941 0.469 1.00 0.00 P HETATM 46 O6 UNL 1 -1.422 -9.360 1.000 1.00 0.00 O HETATM 47 O7 UNL 1 -0.598 -7.972 -1.022 1.00 0.00 O HETATM 48 O8 UNL 1 -2.902 -7.301 0.412 1.00 0.00 O HETATM 49 C40 UNL 1 -3.309 -6.895 -0.835 1.00 0.00 C HETATM 50 C41 UNL 1 -4.704 -6.275 -0.725 1.00 0.00 C HETATM 51 O9 UNL 1 -4.647 -5.200 0.185 1.00 0.00 O HETATM 52 C42 UNL 1 -5.188 -5.798 -2.067 1.00 0.00 C HETATM 53 O10 UNL 1 -6.414 -5.160 -2.001 1.00 0.00 O HETATM 54 P2 UNL 1 -6.973 -4.592 -3.463 1.00 0.00 P HETATM 55 O11 UNL 1 -8.206 -5.415 -3.853 1.00 0.00 O HETATM 56 O12 UNL 1 -5.811 -4.894 -4.697 1.00 0.00 O HETATM 57 O13 UNL 1 -7.359 -2.990 -3.545 1.00 0.00 O HETATM 58 C43 UNL 1 -6.838 -2.142 -2.615 1.00 0.00 C HETATM 59 C44 UNL 1 -7.234 -0.722 -2.765 1.00 0.00 C HETATM 60 C45 UNL 1 -6.767 0.171 -1.599 1.00 0.00 C HETATM 61 O14 UNL 1 -5.400 0.433 -1.692 1.00 0.00 O HETATM 62 C46 UNL 1 -4.630 1.230 -0.886 1.00 0.00 C HETATM 63 O15 UNL 1 -5.212 1.805 0.065 1.00 0.00 O HETATM 64 C47 UNL 1 -3.185 1.410 -1.134 1.00 0.00 C HETATM 65 C48 UNL 1 -2.844 1.760 -2.547 1.00 0.00 C HETATM 66 C49 UNL 1 -3.300 0.801 -3.601 1.00 0.00 C HETATM 67 C50 UNL 1 -2.851 1.275 -5.002 1.00 0.00 C HETATM 68 C51 UNL 1 -1.371 1.260 -5.165 1.00 0.00 C HETATM 69 C52 UNL 1 -0.939 1.794 -6.543 1.00 0.00 C HETATM 70 C53 UNL 1 0.559 1.626 -6.673 1.00 0.00 C HETATM 71 C54 UNL 1 1.352 2.272 -5.584 1.00 0.00 C HETATM 72 C55 UNL 1 2.843 2.012 -5.778 1.00 0.00 C HETATM 73 C56 UNL 1 3.088 0.515 -5.849 1.00 0.00 C HETATM 74 C57 UNL 1 2.593 -0.229 -4.658 1.00 0.00 C HETATM 75 C58 UNL 1 3.220 0.149 -3.351 1.00 0.00 C HETATM 76 C59 UNL 1 4.694 -0.072 -3.315 1.00 0.00 C HETATM 77 C60 UNL 1 5.026 -1.523 -3.581 1.00 0.00 C HETATM 78 C61 UNL 1 4.405 -2.471 -2.601 1.00 0.00 C HETATM 79 C62 UNL 1 4.839 -3.869 -3.018 1.00 0.00 C HETATM 80 C63 UNL 1 4.292 -4.946 -2.146 1.00 0.00 C HETATM 81 O16 UNL 1 -6.877 -0.058 -3.916 1.00 0.00 O HETATM 82 C64 UNL 1 -7.771 0.583 -4.740 1.00 0.00 C HETATM 83 O17 UNL 1 -8.996 0.594 -4.496 1.00 0.00 O HETATM 84 C65 UNL 1 -7.313 1.302 -5.978 1.00 0.00 C HETATM 85 C66 UNL 1 -7.470 2.775 -5.735 1.00 0.00 C HETATM 86 C67 UNL 1 -6.978 3.652 -6.848 1.00 0.00 C HETATM 87 C68 UNL 1 -7.202 5.126 -6.532 1.00 0.00 C HETATM 88 C69 UNL 1 -6.534 5.518 -5.244 1.00 0.00 C HETATM 89 C70 UNL 1 -5.052 5.306 -5.276 1.00 0.00 C HETATM 90 C71 UNL 1 -4.434 5.566 -3.916 1.00 0.00 C HETATM 91 C72 UNL 1 -2.941 5.342 -3.917 1.00 0.00 C HETATM 92 C73 UNL 1 -2.366 5.398 -2.517 1.00 0.00 C HETATM 93 C74 UNL 1 -0.881 5.095 -2.557 1.00 0.00 C HETATM 94 C75 UNL 1 -0.341 4.887 -1.171 1.00 0.00 C HETATM 95 C76 UNL 1 1.163 4.570 -1.180 1.00 0.00 C HETATM 96 C77 UNL 1 1.616 4.138 0.176 1.00 0.00 C HETATM 97 C78 UNL 1 1.419 5.073 1.299 1.00 0.00 C HETATM 98 C79 UNL 1 1.898 4.481 2.637 1.00 0.00 C HETATM 99 C80 UNL 1 1.126 3.234 2.940 1.00 0.00 C HETATM 100 C81 UNL 1 1.513 2.589 4.256 1.00 0.00 C HETATM 101 H1 UNL 1 4.452 5.683 -1.782 1.00 0.00 H HETATM 102 H2 UNL 1 4.407 6.988 -3.048 1.00 0.00 H HETATM 103 H3 UNL 1 5.478 7.178 -1.673 1.00 0.00 H HETATM 104 H4 UNL 1 5.975 6.072 -4.299 1.00 0.00 H HETATM 105 H5 UNL 1 5.878 4.657 -3.260 1.00 0.00 H HETATM 106 H6 UNL 1 7.699 7.084 -2.713 1.00 0.00 H HETATM 107 H7 UNL 1 8.189 5.577 -3.635 1.00 0.00 H HETATM 108 H8 UNL 1 9.095 5.484 -1.447 1.00 0.00 H HETATM 109 H9 UNL 1 7.866 4.214 -1.669 1.00 0.00 H HETATM 110 H10 UNL 1 6.213 5.475 -0.326 1.00 0.00 H HETATM 111 H11 UNL 1 7.317 6.867 -0.132 1.00 0.00 H HETATM 112 H12 UNL 1 8.984 5.425 0.887 1.00 0.00 H HETATM 113 H13 UNL 1 7.924 4.008 0.758 1.00 0.00 H HETATM 114 H14 UNL 1 7.384 6.651 2.345 1.00 0.00 H HETATM 115 H15 UNL 1 6.192 5.386 3.912 1.00 0.00 H HETATM 116 H16 UNL 1 5.277 3.239 3.014 1.00 0.00 H HETATM 117 H17 UNL 1 6.760 2.945 1.977 1.00 0.00 H HETATM 118 H18 UNL 1 6.616 3.069 5.004 1.00 0.00 H HETATM 119 H19 UNL 1 8.116 2.800 4.119 1.00 0.00 H HETATM 120 H20 UNL 1 7.337 0.642 4.754 1.00 0.00 H HETATM 121 H21 UNL 1 7.220 0.807 3.004 1.00 0.00 H HETATM 122 H22 UNL 1 4.856 1.307 4.904 1.00 0.00 H HETATM 123 H23 UNL 1 4.798 1.301 3.136 1.00 0.00 H HETATM 124 H24 UNL 1 3.901 -0.781 4.229 1.00 0.00 H HETATM 125 H25 UNL 1 5.480 -1.060 4.971 1.00 0.00 H HETATM 126 H26 UNL 1 6.505 -1.264 2.635 1.00 0.00 H HETATM 127 H27 UNL 1 4.867 -1.056 1.948 1.00 0.00 H HETATM 128 H28 UNL 1 5.554 -3.403 2.034 1.00 0.00 H HETATM 129 H29 UNL 1 5.743 -3.264 3.861 1.00 0.00 H HETATM 130 H30 UNL 1 3.204 -2.964 2.198 1.00 0.00 H HETATM 131 H31 UNL 1 3.250 -2.694 3.987 1.00 0.00 H HETATM 132 H32 UNL 1 3.801 -5.258 2.317 1.00 0.00 H HETATM 133 H33 UNL 1 4.206 -5.123 4.040 1.00 0.00 H HETATM 134 H34 UNL 1 -0.184 -6.038 3.947 1.00 0.00 H HETATM 135 H35 UNL 1 -0.656 -8.280 5.071 1.00 0.00 H HETATM 136 H36 UNL 1 1.095 -8.335 5.437 1.00 0.00 H HETATM 137 H37 UNL 1 -0.263 -6.369 9.608 1.00 0.00 H HETATM 138 H38 UNL 1 0.531 -5.191 8.432 1.00 0.00 H HETATM 139 H39 UNL 1 -1.404 -5.049 7.066 1.00 0.00 H HETATM 140 H40 UNL 1 -2.289 -6.275 8.090 1.00 0.00 H HETATM 141 H41 UNL 1 -3.202 -4.072 8.165 1.00 0.00 H HETATM 142 H42 UNL 1 -2.709 -4.540 9.800 1.00 0.00 H HETATM 143 H43 UNL 1 -0.679 -3.039 9.595 1.00 0.00 H HETATM 144 H44 UNL 1 -1.076 -2.747 7.903 1.00 0.00 H HETATM 145 H45 UNL 1 -2.921 -2.025 10.277 1.00 0.00 H HETATM 146 H46 UNL 1 -1.774 -0.902 9.376 1.00 0.00 H HETATM 147 H47 UNL 1 -2.795 -1.842 7.273 1.00 0.00 H HETATM 148 H48 UNL 1 -4.067 -2.631 8.344 1.00 0.00 H HETATM 149 H49 UNL 1 -5.100 -0.599 8.824 1.00 0.00 H HETATM 150 H50 UNL 1 -3.965 0.384 7.851 1.00 0.00 H HETATM 151 H51 UNL 1 -5.736 -1.893 6.820 1.00 0.00 H HETATM 152 H52 UNL 1 -5.893 -0.134 6.565 1.00 0.00 H HETATM 153 H53 UNL 1 -3.962 0.116 5.253 1.00 0.00 H HETATM 154 H54 UNL 1 -3.210 -1.393 5.728 1.00 0.00 H HETATM 155 H55 UNL 1 -5.511 -0.847 3.844 1.00 0.00 H HETATM 156 H56 UNL 1 -5.154 -2.531 4.313 1.00 0.00 H HETATM 157 H57 UNL 1 -3.244 -0.456 3.086 1.00 0.00 H HETATM 158 H58 UNL 1 -2.636 -1.970 3.742 1.00 0.00 H HETATM 159 H59 UNL 1 -4.478 -1.584 1.330 1.00 0.00 H HETATM 160 H60 UNL 1 -4.098 -3.204 1.950 1.00 0.00 H HETATM 161 H61 UNL 1 -1.624 -2.327 2.004 1.00 0.00 H HETATM 162 H62 UNL 1 -2.244 -0.885 1.085 1.00 0.00 H HETATM 163 H63 UNL 1 -1.042 -2.508 -0.384 1.00 0.00 H HETATM 164 H64 UNL 1 -2.148 -3.803 0.047 1.00 0.00 H HETATM 165 H65 UNL 1 -3.210 -1.354 -1.469 1.00 0.00 H HETATM 166 H66 UNL 1 -3.994 -2.837 -0.943 1.00 0.00 H HETATM 167 H67 UNL 1 -2.436 -4.122 -2.412 1.00 0.00 H HETATM 168 H68 UNL 1 -3.039 -2.692 -3.303 1.00 0.00 H HETATM 169 H69 UNL 1 -1.036 -1.454 -2.457 1.00 0.00 H HETATM 170 H70 UNL 1 -0.276 -3.076 -2.108 1.00 0.00 H HETATM 171 H71 UNL 1 -0.794 -2.718 -3.768 1.00 0.00 H HETATM 172 H72 UNL 1 0.456 -8.619 2.483 1.00 0.00 H HETATM 173 H73 UNL 1 -1.132 -8.205 3.179 1.00 0.00 H HETATM 174 H74 UNL 1 -1.165 -8.426 -1.681 1.00 0.00 H HETATM 175 H75 UNL 1 -2.611 -6.242 -1.375 1.00 0.00 H HETATM 176 H76 UNL 1 -3.370 -7.825 -1.477 1.00 0.00 H HETATM 177 H77 UNL 1 -5.383 -7.020 -0.332 1.00 0.00 H HETATM 178 H78 UNL 1 -5.413 -5.212 0.827 1.00 0.00 H HETATM 179 H79 UNL 1 -5.368 -6.682 -2.759 1.00 0.00 H HETATM 180 H80 UNL 1 -4.411 -5.220 -2.574 1.00 0.00 H HETATM 181 H81 UNL 1 -5.984 -5.806 -5.056 1.00 0.00 H HETATM 182 H82 UNL 1 -7.146 -2.481 -1.605 1.00 0.00 H HETATM 183 H83 UNL 1 -5.706 -2.184 -2.585 1.00 0.00 H HETATM 184 H84 UNL 1 -8.366 -0.638 -2.694 1.00 0.00 H HETATM 185 H85 UNL 1 -7.410 1.043 -1.460 1.00 0.00 H HETATM 186 H86 UNL 1 -6.902 -0.477 -0.688 1.00 0.00 H HETATM 187 H87 UNL 1 -2.880 2.354 -0.540 1.00 0.00 H HETATM 188 H88 UNL 1 -2.518 0.653 -0.717 1.00 0.00 H HETATM 189 H89 UNL 1 -1.765 1.922 -2.650 1.00 0.00 H HETATM 190 H90 UNL 1 -3.341 2.735 -2.830 1.00 0.00 H HETATM 191 H91 UNL 1 -4.385 0.829 -3.643 1.00 0.00 H HETATM 192 H92 UNL 1 -2.817 -0.174 -3.495 1.00 0.00 H HETATM 193 H93 UNL 1 -3.333 2.225 -5.215 1.00 0.00 H HETATM 194 H94 UNL 1 -3.267 0.477 -5.687 1.00 0.00 H HETATM 195 H95 UNL 1 -0.940 0.265 -4.973 1.00 0.00 H HETATM 196 H96 UNL 1 -0.947 2.016 -4.457 1.00 0.00 H HETATM 197 H97 UNL 1 -1.505 1.360 -7.366 1.00 0.00 H HETATM 198 H98 UNL 1 -1.100 2.909 -6.580 1.00 0.00 H HETATM 199 H99 UNL 1 0.835 2.174 -7.621 1.00 0.00 H HETATM 200 HA0 UNL 1 0.848 0.561 -6.770 1.00 0.00 H HETATM 201 HA1 UNL 1 1.251 3.384 -5.619 1.00 0.00 H HETATM 202 HA2 UNL 1 1.085 1.922 -4.582 1.00 0.00 H HETATM 203 HA3 UNL 1 3.236 2.491 -6.673 1.00 0.00 H HETATM 204 HA4 UNL 1 3.343 2.395 -4.890 1.00 0.00 H HETATM 205 HA5 UNL 1 2.787 0.068 -6.807 1.00 0.00 H HETATM 206 HA6 UNL 1 4.215 0.415 -5.837 1.00 0.00 H HETATM 207 HA7 UNL 1 2.708 -1.325 -4.862 1.00 0.00 H HETATM 208 HA8 UNL 1 1.487 -0.084 -4.517 1.00 0.00 H HETATM 209 HA9 UNL 1 2.748 -0.500 -2.567 1.00 0.00 H HETATM 210 HB0 UNL 1 2.991 1.225 -3.161 1.00 0.00 H HETATM 211 HB1 UNL 1 5.227 0.559 -4.039 1.00 0.00 H HETATM 212 HB2 UNL 1 5.042 0.189 -2.270 1.00 0.00 H HETATM 213 HB3 UNL 1 6.145 -1.613 -3.534 1.00 0.00 H HETATM 214 HB4 UNL 1 4.667 -1.780 -4.600 1.00 0.00 H HETATM 215 HB5 UNL 1 3.299 -2.445 -2.674 1.00 0.00 H HETATM 216 HB6 UNL 1 4.709 -2.271 -1.560 1.00 0.00 H HETATM 217 HB7 UNL 1 4.528 -4.056 -4.079 1.00 0.00 H HETATM 218 HB8 UNL 1 5.952 -3.927 -3.029 1.00 0.00 H HETATM 219 HB9 UNL 1 3.693 -4.550 -1.299 1.00 0.00 H HETATM 220 HC0 UNL 1 5.123 -5.524 -1.690 1.00 0.00 H HETATM 221 HC1 UNL 1 3.692 -5.660 -2.765 1.00 0.00 H HETATM 222 HC2 UNL 1 -8.072 1.018 -6.757 1.00 0.00 H HETATM 223 HC3 UNL 1 -6.351 0.978 -6.353 1.00 0.00 H HETATM 224 HC4 UNL 1 -8.545 3.015 -5.572 1.00 0.00 H HETATM 225 HC5 UNL 1 -6.959 3.102 -4.799 1.00 0.00 H HETATM 226 HC6 UNL 1 -7.596 3.423 -7.738 1.00 0.00 H HETATM 227 HC7 UNL 1 -5.931 3.509 -7.114 1.00 0.00 H HETATM 228 HC8 UNL 1 -6.739 5.683 -7.374 1.00 0.00 H HETATM 229 HC9 UNL 1 -8.278 5.332 -6.496 1.00 0.00 H HETATM 230 HD0 UNL 1 -6.678 6.632 -5.102 1.00 0.00 H HETATM 231 HD1 UNL 1 -7.061 5.059 -4.407 1.00 0.00 H HETATM 232 HD2 UNL 1 -4.745 4.323 -5.660 1.00 0.00 H HETATM 233 HD3 UNL 1 -4.615 6.068 -5.977 1.00 0.00 H HETATM 234 HD4 UNL 1 -4.920 4.991 -3.103 1.00 0.00 H HETATM 235 HD5 UNL 1 -4.578 6.637 -3.625 1.00 0.00 H HETATM 236 HD6 UNL 1 -2.645 4.381 -4.402 1.00 0.00 H HETATM 237 HD7 UNL 1 -2.432 6.136 -4.516 1.00 0.00 H HETATM 238 HD8 UNL 1 -2.418 6.478 -2.182 1.00 0.00 H HETATM 239 HD9 UNL 1 -2.840 4.750 -1.789 1.00 0.00 H HETATM 240 HE0 UNL 1 -0.696 4.141 -3.101 1.00 0.00 H HETATM 241 HE1 UNL 1 -0.305 5.867 -3.068 1.00 0.00 H HETATM 242 HE2 UNL 1 -0.426 5.810 -0.569 1.00 0.00 H HETATM 243 HE3 UNL 1 -0.830 4.011 -0.671 1.00 0.00 H HETATM 244 HE4 UNL 1 1.753 5.443 -1.508 1.00 0.00 H HETATM 245 HE5 UNL 1 1.312 3.775 -1.934 1.00 0.00 H HETATM 246 HE6 UNL 1 2.717 3.920 0.111 1.00 0.00 H HETATM 247 HE7 UNL 1 1.141 3.121 0.376 1.00 0.00 H HETATM 248 HE8 UNL 1 1.831 6.077 1.144 1.00 0.00 H HETATM 249 HE9 UNL 1 0.307 5.210 1.438 1.00 0.00 H HETATM 250 HF0 UNL 1 1.852 5.242 3.410 1.00 0.00 H HETATM 251 HF1 UNL 1 2.954 4.158 2.409 1.00 0.00 H HETATM 252 HF2 UNL 1 0.064 3.464 2.927 1.00 0.00 H HETATM 253 HF3 UNL 1 1.376 2.475 2.174 1.00 0.00 H HETATM 254 HF4 UNL 1 0.840 2.886 5.088 1.00 0.00 H HETATM 255 HF5 UNL 1 2.559 2.801 4.519 1.00 0.00 H HETATM 256 HF6 UNL 1 1.417 1.474 4.180 1.00 0.00 H CONECT 1 2 101 102 103 CONECT 2 3 104 105 CONECT 3 4 106 107 CONECT 4 5 108 109 CONECT 5 6 110 111 CONECT 6 7 112 113 CONECT 7 8 8 114 CONECT 8 9 115 CONECT 9 10 116 117 CONECT 10 11 118 119 CONECT 11 12 120 121 CONECT 12 13 122 123 CONECT 13 14 124 125 CONECT 14 15 126 127 CONECT 15 16 128 129 CONECT 16 17 130 131 CONECT 17 18 132 133 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 43 134 CONECT 22 23 135 136 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 137 138 CONECT 27 28 139 140 CONECT 28 29 141 142 CONECT 29 30 143 144 CONECT 30 31 145 146 CONECT 31 32 147 148 CONECT 32 33 149 150 CONECT 33 34 151 152 CONECT 34 35 153 154 CONECT 35 36 155 156 CONECT 36 37 157 158 CONECT 37 38 159 160 CONECT 38 39 161 162 CONECT 39 40 163 164 CONECT 40 41 165 166 CONECT 41 42 167 168 CONECT 42 169 170 171 CONECT 43 44 172 173 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 174 CONECT 48 49 CONECT 49 50 175 176 CONECT 50 51 52 177 CONECT 51 178 CONECT 52 53 179 180 CONECT 53 54 CONECT 54 55 55 56 57 CONECT 56 181 CONECT 57 58 CONECT 58 59 182 183 CONECT 59 60 81 184 CONECT 60 61 185 186 CONECT 61 62 CONECT 62 63 63 64 CONECT 64 65 187 188 CONECT 65 66 189 190 CONECT 66 67 191 192 CONECT 67 68 193 194 CONECT 68 69 195 196 CONECT 69 70 197 198 CONECT 70 71 199 200 CONECT 71 72 201 202 CONECT 72 73 203 204 CONECT 73 74 205 206 CONECT 74 75 207 208 CONECT 75 76 209 210 CONECT 76 77 211 212 CONECT 77 78 213 214 CONECT 78 79 215 216 CONECT 79 80 217 218 CONECT 80 219 220 221 CONECT 81 82 CONECT 82 83 83 84 CONECT 84 85 222 223 CONECT 85 86 224 225 CONECT 86 87 226 227 CONECT 87 88 228 229 CONECT 88 89 230 231 CONECT 89 90 232 233 CONECT 90 91 234 235 CONECT 91 92 236 237 CONECT 92 93 238 239 CONECT 93 94 240 241 CONECT 94 95 242 243 CONECT 95 96 244 245 CONECT 96 97 246 247 CONECT 97 98 248 249 CONECT 98 99 250 251 CONECT 99 100 252 253 CONECT 100 254 255 256 END SMILES for #<Metabolite:0x00005634c2acf330>[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC INCHI for #<Metabolite:0x00005634c2acf330>InChI=1S/C81H156O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h27,31,75-77,82H,5-26,28-30,32-74H2,1-4H3,(H,87,88)(H,89,90)/b31-27-/t75-,76-,77-/m1/s1 3D Structure for #<Metabolite:0x00005634c2acf330> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C81H156O17P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1464.07 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1463.081777559 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-3-{[(2R)-2,3-bis(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H156O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h27,31,75-77,82H,5-26,28-30,32-74H2,1-4H3,(H,87,88)(H,89,90)/b31-27-/t75-,76-,77-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YOYBQDCJVVERAD-OKZHUKRCSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphoglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cardiolipins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0056962 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB031985 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131767321 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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